2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole

C14H8N2S4 — CID 8447

IUPAC2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole
SMILESc1ccc2sc(SSc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H
InChIKeyAFZSMODLJJCVPP-UHFFFAOYSA-N
MW332.50 g/mol
LogP5.71
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole

2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole (PubChem CID 8447) has the molecular formula C14H8N2S4 and a molecular weight of 332.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole
PubChem CID8447
Molecular FormulaC14H8N2S4
Molecular Weight332.50 g/mol
Exact Mass331.96
IUPAC Name2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole
SMILESc1ccc2sc(SSc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H
InChIKeyAFZSMODLJJCVPP-UHFFFAOYSA-N
XLogP5.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-(Thiocyanomethylthio)benzothiazole
CID 30692
Benzothiazole
CID 7222
Accelerator CZ
CID 7232
Sodium 2-mercaptobenzothiazole
CID 3714831
Dithiazanine Iodide
CID 5702697
2-(Methylthio)benzothiazole
CID 11989
N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide
CID 7230
2-Methylbenzothiazole
CID 8446
3,3'-Diethylthiacarbocyanine iodide
CID 5709759
Zinc mercaptobenzothiazole
CID 9071
2-Benzothiazolyl diethyldithiocarbamate
CID 7229
2-(4-Aminophenyl)benzothiazole
CID 234475

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole (CID 8447) is 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole is c1ccc2sc(SSc3nc4ccccc4s3)nc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole?
The InChIKey is AFZSMODLJJCVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H.
What are the key properties of 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole?
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole has a molecular weight of 332.50 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 8447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).